5-bromo-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 261662
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: c1(c2c(nc(c1)C)cccc2Br)C(=O)O
• Canonical SMILES: Cc1nc2cccc(c2c(c1)C(=O)O)Br
• InChI: InChI=1S/C11H8BrNO2/c1-6-5-7(11(14)15)10-8(12)3-2-4-9(10)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: DCPYASDBSDKDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-methylquinoline-4-carboxylic acid
• Synonyms: 5-bromo-2-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD08442317
• PubChem SID: 164317572
• PubChem CID: 16769159

CALCULATED PROPERTIES

• Acid pKa: 3.5878441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7372799
• LogD (pH = 7.4): -0.6736611
• Log P: 2.5195072
• Molar Refractivity: 59.4498 cm^3
• Polarizability: 23.801273 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 3.577

Product Information

• Purity: 95%